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Quantum Chemistry of Molecules Electromagnetic Properties

Course content

The course presents an introduction to the quantum theory and
calculation of molecular electromagnetic properties, like electric
dipole moment, electric polarizabilities, magnetizabilities, NMR
chemical shifts and spin-spin coupling constants, ESR hyperfine
coupling as well as UV spectra, excited states and non-adiabatic
corrections to rotation-vibration spectra.
In the first part the Hamiltonian of a molecule in the presence of
external and internal electromagnetic fields is derived.
Furthermore time-independent and time-dependent perturbation theory
is introduced and exact expressions for response functions or
polarization propagators are derived.
In the second part the definitions of the electromagnetic
properties are discussed and exact quantum mechanical expressions
for the properties are derived.
In the third part an overview over different approximate ab initio
approaches for the calculation of these properties is
given.

The overall goal of the course is to learn and understand the
theory underlying quantum chemical calculations of electromagnetic
properties of molecules. Completing the course the student is
expect to have acquired

Knowledge:
- describe the interaction between molecules and
electromagnetic fields using quantum mechanics,
- know the definitions of common electromagnetic properties of
molecules,
- have an overview over quantum chemical methods for the
calculation of electromagnetic properties.

Skills:
- derive expressions for the operators representing interactions
between molecules and fields,
- derive expressions for quantum mechanical expressions for
electromagnetic properties of molecules using perturbation theory,
- describe the derivation of simple quantum chemical methods for
the calculation of electromagnetic properties.

Competences:
- analyse different quantum chemical methods for the calculation of
electromagnetic properties.

without preparation. The student draws a chapter of the book
and is expected to explain selected derivations and exercises from
this chapter.

Aid

Written aids allowed

Marking scale

passed/not passed

Censorship form

No external censorship

several internal examiners

Criteria for exam assessment

After the course the student should be able to
1. explain the quantum mechanical description of the interaction
between molecules and electromagnetic fields at the level of the
minimal coupling approach.
2. employ time-independent and time-dependent perturbation theory
in the derivation of quantum mechanical expressions for
electromagnetic properties of molecules.
3. distinguish between alternative definitions and quantum
mechanical expressions for electromagnetic properties of
molecules.
4. compare and assess various quantum chemical methods for the
calculation of electromagnetic properties of
molecules.